Lattice stability and high-pressure melting mechanism of dense hydrogen up to 1.5 TPa
Abstract
Lattice stability and metastability, as well as melting, are vital features of the physics and chemistry of dense hydrogen. Using ab initio molecular dynamics (AIMD), the classical superheating limit and melting line of metallic hydrogen are investigated up to 1.5 TPa. The computations show that the classical superheating degree is about 100 K, and the classical melting curve becomes flat at a level of 350 K when beyond 500 GPa. This data allows us to estimate the well depth and the potential barriers that must be overcome when the crystal melts. Inclusion of nuclear quantum effects (NQE) using path integral molecular dynamics (PIMD) predicts that both superheating limit and melting temperature are lowered to below room temperature, but the latter never reaches absolute zero. Detailed analysis indicates that the melting is thermally activated, rather than driven by pure zero-point motion (ZPM). This argument was further supported by extensive PIMD simulations, demonstrating the stability of Fddd structure against liquefaction at low temperatures.
- Authors:
-
- Inst. of Fluid Physics, Sichuan (China); Cornell Univ., Ithaca, NY (United States)
- Cornell Univ., Ithaca, NY (United States)
- Inst. of Fluid Physics, Sichuan (China)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); National Science Foundation (NSF)
- OSTI Identifier:
- 1371031
- Alternate Identifier(s):
- OSTI ID: 1213932
- Grant/Contract Number:
- SC0001057; DESC0001057
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 92; Journal Issue: 10; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; hydrogen; high pressure; melting; quantum solid; ab initio method
Citation Formats
Geng, Hua Y., Hoffmann, R., and Wu, Q. Lattice stability and high-pressure melting mechanism of dense hydrogen up to 1.5 TPa. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.104103.
Geng, Hua Y., Hoffmann, R., & Wu, Q. Lattice stability and high-pressure melting mechanism of dense hydrogen up to 1.5 TPa. United States. https://doi.org/10.1103/PhysRevB.92.104103
Geng, Hua Y., Hoffmann, R., and Wu, Q. Wed .
"Lattice stability and high-pressure melting mechanism of dense hydrogen up to 1.5 TPa". United States. https://doi.org/10.1103/PhysRevB.92.104103. https://www.osti.gov/servlets/purl/1371031.
@article{osti_1371031,
title = {Lattice stability and high-pressure melting mechanism of dense hydrogen up to 1.5 TPa},
author = {Geng, Hua Y. and Hoffmann, R. and Wu, Q.},
abstractNote = {Lattice stability and metastability, as well as melting, are vital features of the physics and chemistry of dense hydrogen. Using ab initio molecular dynamics (AIMD), the classical superheating limit and melting line of metallic hydrogen are investigated up to 1.5 TPa. The computations show that the classical superheating degree is about 100 K, and the classical melting curve becomes flat at a level of 350 K when beyond 500 GPa. This data allows us to estimate the well depth and the potential barriers that must be overcome when the crystal melts. Inclusion of nuclear quantum effects (NQE) using path integral molecular dynamics (PIMD) predicts that both superheating limit and melting temperature are lowered to below room temperature, but the latter never reaches absolute zero. Detailed analysis indicates that the melting is thermally activated, rather than driven by pure zero-point motion (ZPM). This argument was further supported by extensive PIMD simulations, demonstrating the stability of Fddd structure against liquefaction at low temperatures.},
doi = {10.1103/PhysRevB.92.104103},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 10,
volume = 92,
place = {United States},
year = {Wed Sep 02 00:00:00 EDT 2015},
month = {Wed Sep 02 00:00:00 EDT 2015}
}
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